tert-butyl 4-[[2-(2-fluoro-4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate

C29H35FN2O5 — CID 121362623

IUPACtert-butyl 4-[[2-(2-fluoro-4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate
SMILESCOC(=O)c1ccc(C2CCCCN2Cc2c(OC)cc(C)c3c2ccn3C(=O)OC(C)(C)C)c(F)c1
InChIInChI=1S/C29H35FN2O5/c1-18-15-25(35-5)22(20-12-14-32(26(18)20)28(34)37-29(2,3)4)17-31-13-8-7-9-24(31)21-11-10-19(16-23(21)30)27(33)36-6/h10-12,14-16,24H,7-9,13,17H2,1-6H3
InChIKeyVVKGTYNUFVCJNB-UHFFFAOYSA-N
MW510.61 g/mol
LogP6.39
Rot. Bonds5

About tert-butyl 4-[[2-(2-fluoro-4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate

tert-butyl 4-[[2-(2-fluoro-4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate (PubChem CID 121362623) has the molecular formula C29H35FN2O5 and a molecular weight of 510.61 g/mol. Its IUPAC name is tert-butyl 4-[[2-(2-fluoro-4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-(2-fluoro-4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate
PubChem CID121362623
Molecular FormulaC29H35FN2O5
Molecular Weight510.61 g/mol
Exact Mass510.25
IUPAC Nametert-butyl 4-[[2-(2-fluoro-4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate
SMILESCOC(=O)c1ccc(C2CCCCN2Cc2c(OC)cc(C)c3c2ccn3C(=O)OC(C)(C)C)c(F)c1
InChIInChI=1S/C29H35FN2O5/c1-18-15-25(35-5)22(20-12-14-32(26(18)20)28(34)37-29(2,3)4)17-31-13-8-7-9-24(31)21-11-10-19(16-23(21)30)27(33)36-6/h10-12,14-16,24H,7-9,13,17H2,1-6H3
InChIKeyVVKGTYNUFVCJNB-UHFFFAOYSA-N
XLogP6.39
TPSA70.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.61
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 4-[[(2S)-2-(2-amino-4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate
CID 176939827
tert-butyl 5-methoxy-7-methyl-4-[[2-(4-methylsulfanylphenyl)piperidin-1-yl]methyl]indole-1-carboxylate
CID 169049787
tert-butyl 5-methoxy-4-[[2-(4-methoxycarbonyl-3-methylphenyl)piperazin-1-yl]methyl]-7-methylindole-1-carboxylate
CID 171840612
tert-butyl 5-methoxy-7-methyl-4-[[2-[4-(methylsulfonimidoyl)phenyl]piperidin-1-yl]methyl]indole-1-carboxylate
CID 169049804
tert-butyl 5-methoxy-4-[[(2S)-2-(4-methoxycarbonylphenyl)-4-(oxan-4-yl)piperidin-1-yl]methyl]-7-methylindole-1-carboxylate
CID 167472425
tert-butyl 4-[[6-(difluoromethyl)-3-(4-methoxycarbonylphenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate
CID 171840180
tert-butyl 5-methoxy-4-[(4-methoxypiperidin-1-yl)methyl]-7-methylindole-1-carboxylate;methyl benzoate
CID 144777732
tert-butyl 4-[[(2S,4R)-2-(4-methoxycarbonylphenyl)-4-methylpiperidin-1-yl]methyl]-5,7-dimethylindole-1-carboxylate
CID 134382687
methyl (1S,18S)-21-[[5-methoxy-7-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-4-yl]methyl]-8,17-dioxa-12,13,14,21-tetrazatetracyclo[16.3.1.112,15.02,7]tricosa-2(7),3,5,13,15(23)-pentaene-5-carboxylate
CID 171604443
tert-butyl 4-[[2-(4-hydroxyphenyl)-4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate
CID 171840232
tert-butyl 5-methoxy-4-[[1-(4-methoxycarbonylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-7-methylindole-1-carboxylate
CID 174348465
tert-butyl 5-methoxy-4-[[(1S,2R,4S,8R)-8-(4-methoxycarbonylphenyl)-3,3-dimethyl-6,9-diazatricyclo[4.4.0.02,4]decan-9-yl]methyl]-7-methylindole-1-carboxylate
CID 178167273

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-(2-fluoro-4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-(2-fluoro-4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate (CID 121362623) is tert-butyl 4-[[2-(2-fluoro-4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-(2-fluoro-4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-(2-fluoro-4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate is COC(=O)c1ccc(C2CCCCN2Cc2c(OC)cc(C)c3c2ccn3C(=O)OC(C)(C)C)c(F)c1.
What is the InChIKey of tert-butyl 4-[[2-(2-fluoro-4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate?
The InChIKey is VVKGTYNUFVCJNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN2O5/c1-18-15-25(35-5)22(20-12-14-32(26(18)20)28(34)37-29(2,3)4)17-31-13-8-7-9-24(31)21-11-10-19(16-23(21)30)27(33)36-6/h10-12,14-16,24H,7-9,13,17H2,1-6H3.
What are the key properties of tert-butyl 4-[[2-(2-fluoro-4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate?
tert-butyl 4-[[2-(2-fluoro-4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate has a molecular weight of 510.61 g/mol, XLogP of 6.39, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-(2-fluoro-4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate is sourced from PubChem (CID 121362623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).